7- (β-Hydroxyethyl) -theophylline

CAT: 0024-sc-202836Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-202836Size:5 g

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CAS Number

519-37-9

Chemical Information

Etofylline

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.

CAS Number	519-37-9
PubChem CID	1892
IUPAC Name	7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Molecular Formula	C9H12N4O3
Molecular Weight	224.22
XLogP	-1.2
Topological Polar Surface Area	78.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	322

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

InChI

InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

InChIKey

NWPRCRWQMGIBOT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 519-37-9

CID: 1892

Formula: C9H12N4O3

MW: 224.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.22
XLogP3	-1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	224.09094026
Monoisotopic Mass	224.09094026
Topological Polar Surface Area	78.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-210612	7-Ethyl Theophylline
sc-237085	Theophylline-7-acetic acid
sc-357961	7- (2,3-Dihydroxypropyl) theophylline
sc-357961A	7- (2,3-Dihydroxypropyl) theophylline
sc-202835B	Theophylline
sc-202835	Theophylline
sc-202835A	Theophylline
sc-280133	Theophylline monohydrate
sc-474577A	Theophylline-13C2d6
sc-474577	Theophylline-13C2d6

Catalog	Name
abx183805-01	7-(2-hydroxyethyl)theophylline
N1442-5000	Theophylline